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Congeneric ligands similar to 18K
Computationally docked structures of congeneric ligands similar to
BDBM8069
. This Compound is an exact match to PDB HET ID
18K
in crystal structure
3SW4
, and this crystal structure was used to guide the docking calculations.
Protein
3SW4
Reference
18K
,
BDBM8069
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8069
3SW4-results_8069.mol2
6.9762
190
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 18K from the 3SW4 is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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